Materials Literature
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We calculate transmission eigenvalue distributions for Pt-benzene-Pt and Pt-butadiene-Pt junctions using realistic state-of-the-art many-body techniques. An effective field theory of interacting $π$-electrons is used to include screening and van der Waals interactions with the metal electrodes. We find that the number…
Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the spin moments, a spurious anisotropy in the standard mapping procedure is shown…
The heteroepitaxial growth of Re (0001) films on Nb (110) surfaces has been investigated. Nb/Re bilayers were grown on A-plane sapphire -- alpha-Al2O3 (11-20) -- by molecular beam epitaxy. While Re grew with a (0001) surface, the in-plane epitaxial relationship with the underlying Nb could be best described as a combi…
All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of four types: single determinant Slater-Jastrow wavefunctions; multi-determinant Slater-Jastrow wavefunctions; single determinant Slater-Jastr…
Quantum mechanics for many-body systems may be reduced to the evaluation of integrals in 3N dimensions using Monte-Carlo, providing the Quantum Monte Carlo ab initio methods. Here we limit ourselves to expectation values for trial wavefunctions, that is to Variational quantum Monte Carlo. Almost all previous implement…
We investigate a nonlinear circuit consisting of N tunnel diodes in series, which shows close similarities to a semiconductor superlattice or to a neural network. Each tunnel diode is modeled by a three-variable FitzHugh-Nagumo-like system. The tunnel diodes are coupled globally through a load resistor. We find comple…
New candidate ground states at $1\ensuremath{\mathbin:}4$, $1\ensuremath{\mathbin:}2$, and $1\ensuremath{\mathbin:}1$ compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed $oP12\mathrm{\text{\ensuremath{-}}}{\mathrm…
Highly internal phase emulsion (polyHIPE) materials are promising macrocellular foams bearing versatile applications ranging from catalysis, optics, filtration, insulator and so forth. In this critical review water-in-oil HIPE, oil-in-water HIPE and Pickering-based HIPE are discussed. Also in each above-mentioned HIPE…
Composite films of sulfonated graphene (SG) and polypyrrole (PPy) were electrochemically deposited from the aqueous solutions containing pyrrole monomer, SG sheets, and dodecylbenzene sulfonic acid (DBSA). During the process of electrochemical polymerization, negatively charged SG sheets acted as a dopant of PPy. Thus…
We report a facile particle mediated aggregation protocol to synthesize "sea urchin"-like gold mesoparticles with tailored surface topography via a secondary nucleation and growth process. Surprisingly, these multitip Au mesoparticles are capable of self-assembling into monolayer or multiple layer arrays on Si substra…
A novel method for the determination of stationary crystal nucleation rates in solutions has been developed. This method makes use of the stochastic nature of nucleation, which is reflected in the variation of the induction time in many measurements at a constant supersaturation. A probability distribution function wa…
Novel aza-BODIPY derivatives substituted with heavy atoms such as bromine and iodine were synthesized, and their triplet and singlet oxygen generation efficiencies have been investigated. These derivatives showed absorption in the NIR region with high molar extinction coefficients. The dye substituted with four iodine…
The term superhydrophobicity was introduced in 1996 to describe water-repellent fractal surfaces, made of a hydrophobic material, on which water drops remain as almost perfect spheres and roll off such surfaces leaving no residue. Today, superhydrophobic surfaces are defined as textured materials (and coatings) on (no…
A biomaterial scaffold is one of the key factors for successful tissue engineering. In recent years, an increasing tendency has been observed toward the combination of scaffolds and biomolecules, e.g. growth factors and therapeutic genes, to achieve bioactive scaffolds, which not only provide physical support but also…
Calcium carbonate is a ubiquitous mineral that represents one of the most significant biominerals, a major contributor to carbon sequestration through geological deposits, and a technological hindrance as a result of scale formation. Amorphous calcium carbonate is intimately involved in the nucleation and growth of th…
We describe plasmonic interactions in suspended gold bowtie nanoantenna leading to strong electromagnetic field (E) enhancements. Surface-enhanced Raman scattering (SERS) was used to demonstrate the performance of the nanoantenna. In addition to the well-known gap size dependence, up to 2 orders of magnitude additiona…
ModBase (http://salilab.org/modbase) is a database of annotated comparative protein structure models. The models are calculated by ModPipe, an automated modeling pipeline that relies primarily on Modeller for fold assignment, sequence-structure alignment, model building and model assessment (http://salilab.org/modelle…
High-performance motor drive applications require smooth operation with minimum torque ripple. This paper is focused on identifying various design parameters in the stator and rotor that can be utilized to reduce the torque ripple of sinusoidally excited permanent-magnet synchronous motors. This paper investigates the…
A novel and facile route to prepare acrylic-based conetworks consisting of polymethacrylate and polyacrylamide chains is described. This method uses amine–succinimide coupling chemistry and sequential polymerization, and it is described using NIPA and MMA monomers as model components. The thermosensitivity in water, r…
The aggregation behavior and catalytic activity toward nucleophilic substitution in p -nitrophenyl acetate of the polyethyleneimine (PEI) + cationic surfactant systems is studied. The values of the critical aggregation concentrations are shown to be much lower as compared to critical micelle concentrations of single s…